Cl4Pt2

MatHub2d-1426-Cl4Pt2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.53
Free energy (eV) -16.426
Free energy / atom (eV) -2.738

Lattice Parameters (basic)

a, b, c (Å): 5.656 4.516 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.619 4.487 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl4Pt2
Property Value
Band gap 0.53 eV
E-fermi -5.119 eV
Vacuum level 1.743 eV
VBM -5.368 eV
CBM -4.842 eV
Work function 6.862 eV
Direct gap No

Density of States (DOS)

Cl4Pt2



Electronic band structure with SOC (PBE+SOC)

Cl4Pt2
Property Value
Band gap 0.66 eV
E-fermi -5.066 eV
VBM -5.349 eV
CBM -4.690 eV
Free energy (eV) -17.212
Free energy / atom (eV) -2.869

Vacuum potential

Cl4Pt2
Property Value
Band gap 0.53 eV
E-fermi -5.119 eV
Vacuum level 1.743 eV
VBM -5.368 eV
CBM -4.842 eV
Work function 6.862 eV

Elastic constant

Cij (N/m) xx yy xy
xx -0.794 0.701 -0.000
yy 0.701 75.411 0.000
xy -0.000 0.000 -0.692
Phonon mode at Γ point (THz)
-0.007
-0.002
-0.001
0.851
1.654
2.251
2.487
2.868
3.329
3.831
5.937
6.070
7.582
7.714
8.390
9.253
11.035
11.119

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1904